2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide

C48H36Cl2N4O4 — CID 3533143

IUPAC2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide
SMILESCOc1cc(-c2ccc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4)nc4ccccc34)c(OC)c2)ccc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C48H36Cl2N4O4/c1-27-43(35-9-5-7-11-37(35)51-45(27)29-13-19-33(49)20-14-29)47(55)53-39-23-17-31(25-41(39)57-3)32-18-24-40(42(26-32)58-4)54-48(56)44-28(2)46(30-15-21-34(50)22-16-30)52-38-12-8-6-10-36(38)44/h5-26H,1-4H3,(H,53,55)(H,54,56)
InChIKeyOTWPQGBIRVHVCC-UHFFFAOYSA-N
MW803.75 g/mol
LogP12.23
Rot. Bonds9

About 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide

2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide (PubChem CID 3533143) has the molecular formula C48H36Cl2N4O4 and a molecular weight of 803.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide
PubChem CID3533143
Molecular FormulaC48H36Cl2N4O4
Molecular Weight803.75 g/mol
Exact Mass802.21
IUPAC Name2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide
SMILESCOc1cc(-c2ccc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4)nc4ccccc34)c(OC)c2)ccc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C48H36Cl2N4O4/c1-27-43(35-9-5-7-11-37(35)51-45(27)29-13-19-33(49)20-14-29)47(55)53-39-23-17-31(25-41(39)57-3)32-18-24-40(42(26-32)58-4)54-48(56)44-28(2)46(30-15-21-34(50)22-16-30)52-38-12-8-6-10-36(38)44/h5-26H,1-4H3,(H,53,55)(H,54,56)
InChIKeyOTWPQGBIRVHVCC-UHFFFAOYSA-N
XLogP12.23
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.75
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide (CID 3533143) is 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide is COc1cc(-c2ccc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4)nc4ccccc34)c(OC)c2)ccc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide?
The InChIKey is OTWPQGBIRVHVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36Cl2N4O4/c1-27-43(35-9-5-7-11-37(35)51-45(27)29-13-19-33(49)20-14-29)47(55)53-39-23-17-31(25-41(39)57-3)32-18-24-40(42(26-32)58-4)54-48(56)44-28(2)46(30-15-21-34(50)22-16-30)52-38-12-8-6-10-36(38)44/h5-26H,1-4H3,(H,53,55)(H,54,56).
What are the key properties of 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide has a molecular weight of 803.75 g/mol, XLogP of 12.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 3533143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).